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Fluorine in PDB 5naw: Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
Enzymatic activity of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
All present enzymatic activity of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]:
3.4.21.46;
3.4.21.46;
Protein crystallography data
The structure of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide], PDB code: 5naw
was solved by
A.Mac Sweeney,
N.Ostermann,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 26.78 / 1.25 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 55.862, 49.444, 39.238, 90.00, 106.51, 90.00 |
| R / Rfree (%) | 12.8 / 17.8 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
(pdb code 5naw). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide], PDB code: 5naw:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide], PDB code: 5naw:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 5naw
Go back to
Fluorine Binding Sites List in 5naw
Fluorine binding site 1 out
of 3 in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 5naw
Go back to
Fluorine Binding Sites List in 5naw
Fluorine binding site 2 out
of 3 in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 5naw
Go back to
Fluorine Binding Sites List in 5naw
Fluorine binding site 3 out
of 3 in the Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide]
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Complement Factor D in Complex with the Inhibitor (1R,3S,5R)-2-Aza- Bicyclo[3.1.0]Hexane-2,3-Dicarboxylic Acid 2-[(1-Carbamoyl-1H-Indol- 3-Yl)-Amide] 3-[(3-Trifluoromethoxy-Phenyl)-Amide] within 5.0Å range:
|
Reference:
E.Lorthiois,
K.Anderson,
A.Vulpetti,
O.Rogel,
F.Cumin,
N.Ostermann,
S.Steinbacher,
A.Mac Sweeney,
O.Delgado,
S.M.Liao,
S.Randl,
S.Rudisser,
S.Dussauge,
K.Fettis,
L.Kieffer,
A.De Erkenez,
L.Yang,
C.Hartwieg,
U.A.Argikar,
L.R.La Bonte,
R.Newton,
V.Kansara,
S.Flohr,
U.Hommel,
B.Jaffee,
J.Maibaum.
Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. V. 60 5717 2017.
ISSN: ISSN 1520-4804
PubMed: 28621538
DOI: 10.1021/ACS.JMEDCHEM.7B00425
Page generated: Tue Jul 15 05:27:59 2025
ISSN: ISSN 1520-4804
PubMed: 28621538
DOI: 10.1021/ACS.JMEDCHEM.7B00425
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